3-{[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 713793
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1cnccc1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C25H31N3O3/c1-17-13-24(29-4)18(2)12-22(17)25-27-23(19(3)31-25)15-28-10-7-21(8-11-28)30-16-20-6-5-9-26-14-20/h5-6,9,12-14,21H,7-8,10-11,15-16H2,1-4H3
• InChIKey: NUQKJXAERFNAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2147381
• LogD (pH = 7.4): 2.9870238
• Log P: 3.4994957
• 摩尔折射率: 132.516 cm^3
• 极化性: 47.463108 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6